N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C31H21F2N3O3S — CID 126275502

About N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126275502) has the molecular formula C31H21F2N3O3S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126275502
• Molecular Formula: C31H21F2N3O3S
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.13
• IUPAC Name: N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C31H21F2N3O3S/c32-23-11-12-26(25(33)15-23)34-29(37)18-36-30(38)28(40-31(36)39)14-22-17-35(27-8-4-3-7-24(22)27)16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,17H,16,18H2,(H,34,37)/b28-14-
• InChIKey: BLCONFMJFOFTHX-MUXKCCDJSA-N
• XLogP: 6.80
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126275502) is N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O)Nc1ccc(F)cc1F.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is BLCONFMJFOFTHX-MUXKCCDJSA-N. The full InChI is InChI=1S/C31H21F2N3O3S/c32-23-11-12-26(25(33)15-23)34-29(37)18-36-30(38)28(40-31(36)39)14-22-17-35(27-8-4-3-7-24(22)27)16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,17H,16,18H2,(H,34,37)/b28-14-.

What are the key properties of N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 553.59 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126275502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).